N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine

C27H32FN3O — CID 137426891

IUPACN-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
SMILESC=C(COc1ccc(CC2=NC=CCC2)cc1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H32FN3O/c1-21(20-32-27-11-7-22(8-12-27)18-26-4-2-3-15-29-26)30-25-13-16-31(17-14-25)19-23-5-9-24(28)10-6-23/h3,5-12,15,25,30H,1-2,4,13-14,16-20H2
InChIKeyWYTSFBFBIYMPJG-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.26
Rot. Bonds9

About N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine

N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine (PubChem CID 137426891) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
PubChem CID137426891
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC NameN-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
SMILESC=C(COc1ccc(CC2=NC=CCC2)cc1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H32FN3O/c1-21(20-32-27-11-7-22(8-12-27)18-26-4-2-3-15-29-26)30-25-13-16-31(17-14-25)19-23-5-9-24(28)10-6-23/h3,5-12,15,25,30H,1-2,4,13-14,16-20H2
InChIKeyWYTSFBFBIYMPJG-UHFFFAOYSA-N
XLogP5.26
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The IUPAC name of N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine (CID 137426891) is N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine is C=C(COc1ccc(CC2=NC=CCC2)cc1)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The InChIKey is WYTSFBFBIYMPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-21(20-32-27-11-7-22(8-12-27)18-26-4-2-3-15-29-26)30-25-13-16-31(17-14-25)19-23-5-9-24(28)10-6-23/h3,5-12,15,25,30H,1-2,4,13-14,16-20H2.
What are the key properties of N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine has a molecular weight of 433.57 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dihydropyridin-2-ylmethyl)phenoxy]prop-1-en-2-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 137426891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).